data_LZZ
#

_chem_comp.id                                   LZZ
_chem_comp.name                                 "(3alpha,8alpha)-3,17-dihydroxypregn-5-en-20-one"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C21 H32 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        17-Hydroxypregnenolone
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2013-11-15
_chem_comp.pdbx_modified_date                   2020-06-17
_chem_comp.pdbx_ambiguous_flag                  N
_chem_comp.pdbx_release_status                  REL
_chem_comp.pdbx_replaced_by                     ?
_chem_comp.pdbx_replaces                        ?
_chem_comp.formula_weight                       332.477
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    LZZ
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       Corina
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       4NKZ
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 RCSB
#   #
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.alt_atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.charge
_chem_comp_atom.pdbx_align
_chem_comp_atom.pdbx_aromatic_flag
_chem_comp_atom.pdbx_leaving_atom_flag
_chem_comp_atom.pdbx_stereo_config
_chem_comp_atom.model_Cartn_x
_chem_comp_atom.model_Cartn_y
_chem_comp_atom.model_Cartn_z
_chem_comp_atom.pdbx_model_Cartn_x_ideal
_chem_comp_atom.pdbx_model_Cartn_y_ideal
_chem_comp_atom.pdbx_model_Cartn_z_ideal
_chem_comp_atom.pdbx_component_atom_id
_chem_comp_atom.pdbx_component_comp_id
_chem_comp_atom.pdbx_ordinal
LZZ  CAR  CAR  C  0  1  N  N  N  25.617  -4.941  201.400   1.926  -0.401  -1.420  CAR  LZZ   1  
LZZ  CAQ  CAQ  C  0  1  N  N  S  26.878  -4.913  202.259   2.082  -0.217   0.090  CAQ  LZZ   2  
LZZ  CAS  CAS  C  0  1  N  N  N  26.713  -3.818  203.369   1.481  -1.405   0.818  CAS  LZZ   3  
LZZ  CAT  CAT  C  0  1  N  N  N  26.634  -2.471  202.662   0.033  -1.552   0.325  CAT  LZZ   4  
LZZ  CAU  CAU  C  0  1  N  N  S  27.904  -2.156  201.804  -0.777  -0.280   0.560  CAU  LZZ   5  
LZZ  CAV  CAV  C  0  1  N  N  R  27.780  -0.812  201.134  -2.174  -0.449  -0.013  CAV  LZZ   6  
LZZ  CAW  CAW  C  0  1  N  N  N  26.484  -0.677  200.374  -2.055  -1.170  -1.357  CAW  LZZ   7  
LZZ  CAA  CAA  C  0  1  N  N  N  27.860   0.306  202.171  -3.023  -1.318   0.919  CAA  LZZ   8  
LZZ  CAB  CAB  C  0  1  N  N  N  28.123   1.614  201.508  -4.428  -1.469   0.332  CAB  LZZ   9  
LZZ  CAC  CAC  C  0  1  N  N  S  29.465   1.556  200.858  -5.104  -0.099   0.253  CAC  LZZ  10  
LZZ  OAD  OAD  O  0  1  N  N  N  29.922   2.890  200.609  -6.445  -0.256  -0.216  OAD  LZZ  11  
LZZ  CAE  CAE  C  0  1  N  N  N  29.370   0.757  199.581  -4.327   0.800  -0.714  CAE  LZZ  12  
LZZ  CAF  CAF  C  0  1  N  N  N  28.999  -0.635  200.098  -2.878   0.853  -0.258  CAF  LZZ  13  
LZZ  CAG  CAG  C  0  1  N  N  N  29.717  -1.743  199.653  -2.322   2.018  -0.105  CAG  LZZ  14  
LZZ  CAH  CAH  C  0  1  N  N  N  29.471  -3.153  200.078  -0.901   2.192   0.347  CAH  LZZ  15  
LZZ  CAI  CAI  C  0  1  N  N  R  28.132  -3.251  200.768  -0.099   0.949  -0.058  CAI  LZZ  16  
LZZ  CAJ  CAJ  C  0  1  N  N  S  28.123  -4.553  201.492   1.306   1.046   0.550  CAJ  LZZ  17  
LZZ  CAK  CAK  C  0  1  N  N  N  28.249  -5.758  200.515   2.187   2.182   0.018  CAK  LZZ  18  
LZZ  CAL  CAL  C  0  1  N  N  N  27.811  -6.819  201.308   3.624   1.685   0.333  CAL  LZZ  19  
LZZ  CAM  CAM  C  0  1  N  N  R  27.239  -6.165  202.716   3.532   0.121   0.424  CAM  LZZ  20  
LZZ  OAX  OAX  O  0  1  N  N  N  28.212  -6.221  203.723   3.846  -0.303   1.752  OAX  LZZ  21  
LZZ  CAN  CAN  C  0  1  N  N  N  26.138  -6.951  203.372   4.461  -0.530  -0.567  CAN  LZZ  22  
LZZ  OAO  OAO  O  0  1  N  N  N  25.488  -7.805  202.783   4.851   0.090  -1.528  OAO  LZZ  23  
LZZ  CAP  CAP  C  0  1  N  N  N  25.825  -6.716  204.839   4.904  -1.956  -0.361  CAP  LZZ  24  
LZZ  HAU  HAU  H  0  1  N  N  N  24.753  -5.210  202.025   2.487  -1.279  -1.739  HAU  LZZ  25  
LZZ  HAV  HAV  H  0  1  N  N  N  25.454  -3.948  200.956   0.872  -0.535  -1.663  HAV  LZZ  26  
LZZ  HAT  HAT  H  0  1  N  N  N  25.736  -5.685  200.599   2.308   0.481  -1.935  HAT  LZZ  27  
LZZ  HAX  HAX  H  0  1  N  N  N  25.792  -3.998  203.942   2.046  -2.307   0.586  HAX  LZZ  28  
LZZ  HAW  HAW  H  0  1  N  N  N  27.577  -3.837  204.049   1.492  -1.226   1.893  HAW  LZZ  29  
LZZ  HAY  HAY  H  0  1  N  N  N  26.519  -1.683  203.421   0.042  -1.776  -0.742  HAY  LZZ  30  
LZZ  HAZ  HAZ  H  0  1  N  N  N  25.755  -2.473  202.000  -0.441  -2.377   0.857  HAZ  LZZ  31  
LZZ  HA0  HA0  H  0  1  N  N  N  28.771  -2.132  202.480  -0.864  -0.122   1.635  HA0  LZZ  32  
LZZ  HA2  HA2  H  0  1  N  N  N  25.638  -0.795  201.067  -1.591  -2.145  -1.207  HA2  LZZ  33  
LZZ  HA3  HA3  H  0  1  N  N  N  26.437   0.316  199.904  -3.047  -1.302  -1.788  HA3  LZZ  34  
LZZ  HA1  HA1  H  0  1  N  N  N  26.432  -1.453  199.597  -1.440  -0.577  -2.034  HA1  LZZ  35  
LZZ  HAB  HAB  H  0  1  N  N  N  26.907   0.362  202.717  -2.564  -2.301   1.019  HAB  LZZ  36  
LZZ  HAA  HAA  H  0  1  N  N  N  28.675   0.088  202.877  -3.087  -0.845   1.899  HAA  LZZ  37  
LZZ  HAC  HAC  H  0  1  N  N  N  28.109   2.419  202.257  -4.359  -1.897  -0.668  HAC  LZZ  38  
LZZ  HAD  HAD  H  0  1  N  N  N  27.351   1.806  200.748  -5.019  -2.127   0.968  HAD  LZZ  39  
LZZ  HAE  HAE  H  0  1  N  N  N  30.165   1.047  201.537  -5.117   0.357   1.243  HAE  LZZ  40  
LZZ  HA4  HA4  H  0  1  N  N  N  29.971   3.367  201.429  -6.935   0.575  -0.291  HA4  LZZ  41  
LZZ  HAG  HAG  H  0  1  N  N  N  30.332   0.741  199.048  -4.380   0.388  -1.721  HAG  LZZ  42  
LZZ  HAF  HAF  H  0  1  N  N  N  28.589   1.157  198.917  -4.752   1.804  -0.704  HAF  LZZ  43  
LZZ  HAH  HAH  H  0  1  N  N  N  30.514  -1.568  198.945  -2.910   2.901  -0.309  HAH  LZZ  44  
LZZ  HAI  HAI  H  0  1  N  N  N  29.475  -3.807  199.194  -0.472   3.073  -0.130  HAI  LZZ  45  
LZZ  HAJ  HAJ  H  0  1  N  N  N  30.264  -3.469  200.772  -0.876   2.315   1.430  HAJ  LZZ  46  
LZZ  HAK  HAK  H  0  1  N  N  N  27.325  -3.228  200.021  -0.043   0.875  -1.144  HAK  LZZ  47  
LZZ  HAL  HAL  H  0  1  N  N  N  28.980  -4.582  202.180   1.246   1.078   1.638  HAL  LZZ  48  
LZZ  HAN  HAN  H  0  1  N  N  N  29.290  -5.904  200.192   2.050   2.311  -1.056  HAN  LZZ  49  
LZZ  HAM  HAM  H  0  1  N  N  N  27.606  -5.626  199.632   1.975   3.110   0.549  HAM  LZZ  50  
LZZ  HAO  HAO  H  0  1  N  N  N  27.009  -7.369  200.794   4.304   1.973  -0.469  HAO  LZZ  51  
LZZ  HAP  HAP  H  0  1  N  N  N  28.647  -7.502  201.521   3.965   2.102   1.281  HAP  LZZ  52  
LZZ  HA5  HA5  H  0  1  N  N  N  27.864  -5.841  204.521   4.756  -0.114   2.020  HA5  LZZ  53  
LZZ  HAR  HAR  H  0  1  N  N  N  25.016  -7.391  205.155   4.453  -2.348   0.551  HAR  LZZ  54  
LZZ  HAQ  HAQ  H  0  1  N  N  N  26.724  -6.913  205.442   4.589  -2.561  -1.211  HAQ  LZZ  55  
LZZ  HAS  HAS  H  0  1  N  N  N  25.508  -5.673  204.984   5.990  -1.990  -0.273  HAS  LZZ  56  
#   #
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.value_order
_chem_comp_bond.pdbx_aromatic_flag
_chem_comp_bond.pdbx_stereo_config
_chem_comp_bond.pdbx_ordinal
LZZ  CAE  CAF  SING  N  N   1  
LZZ  CAE  CAC  SING  N  N   2  
LZZ  CAG  CAH  SING  N  N   3  
LZZ  CAG  CAF  DOUB  N  N   4  
LZZ  CAH  CAI  SING  N  N   5  
LZZ  CAF  CAV  SING  N  N   6  
LZZ  CAW  CAV  SING  N  N   7  
LZZ  CAK  CAL  SING  N  N   8  
LZZ  CAK  CAJ  SING  N  N   9  
LZZ  OAD  CAC  SING  N  N  10  
LZZ  CAI  CAJ  SING  N  N  11  
LZZ  CAI  CAU  SING  N  N  12  
LZZ  CAC  CAB  SING  N  N  13  
LZZ  CAV  CAU  SING  N  N  14  
LZZ  CAV  CAA  SING  N  N  15  
LZZ  CAL  CAM  SING  N  N  16  
LZZ  CAR  CAQ  SING  N  N  17  
LZZ  CAJ  CAQ  SING  N  N  18  
LZZ  CAB  CAA  SING  N  N  19  
LZZ  CAU  CAT  SING  N  N  20  
LZZ  CAQ  CAM  SING  N  N  21  
LZZ  CAQ  CAS  SING  N  N  22  
LZZ  CAT  CAS  SING  N  N  23  
LZZ  CAM  CAN  SING  N  N  24  
LZZ  CAM  OAX  SING  N  N  25  
LZZ  OAO  CAN  DOUB  N  N  26  
LZZ  CAN  CAP  SING  N  N  27  
LZZ  CAR  HAU  SING  N  N  28  
LZZ  CAR  HAV  SING  N  N  29  
LZZ  CAR  HAT  SING  N  N  30  
LZZ  CAS  HAX  SING  N  N  31  
LZZ  CAS  HAW  SING  N  N  32  
LZZ  CAT  HAY  SING  N  N  33  
LZZ  CAT  HAZ  SING  N  N  34  
LZZ  CAU  HA0  SING  N  N  35  
LZZ  CAW  HA2  SING  N  N  36  
LZZ  CAW  HA3  SING  N  N  37  
LZZ  CAW  HA1  SING  N  N  38  
LZZ  CAA  HAB  SING  N  N  39  
LZZ  CAA  HAA  SING  N  N  40  
LZZ  CAB  HAC  SING  N  N  41  
LZZ  CAB  HAD  SING  N  N  42  
LZZ  CAC  HAE  SING  N  N  43  
LZZ  OAD  HA4  SING  N  N  44  
LZZ  CAE  HAG  SING  N  N  45  
LZZ  CAE  HAF  SING  N  N  46  
LZZ  CAG  HAH  SING  N  N  47  
LZZ  CAH  HAI  SING  N  N  48  
LZZ  CAH  HAJ  SING  N  N  49  
LZZ  CAI  HAK  SING  N  N  50  
LZZ  CAJ  HAL  SING  N  N  51  
LZZ  CAK  HAN  SING  N  N  52  
LZZ  CAK  HAM  SING  N  N  53  
LZZ  CAL  HAO  SING  N  N  54  
LZZ  CAL  HAP  SING  N  N  55  
LZZ  OAX  HA5  SING  N  N  56  
LZZ  CAP  HAR  SING  N  N  57  
LZZ  CAP  HAQ  SING  N  N  58  
LZZ  CAP  HAS  SING  N  N  59  
#   #
loop_
_pdbx_chem_comp_descriptor.comp_id
_pdbx_chem_comp_descriptor.type
_pdbx_chem_comp_descriptor.program
_pdbx_chem_comp_descriptor.program_version
_pdbx_chem_comp_descriptor.descriptor
LZZ  SMILES            ACDLabs               12.01  "O=C(C4(O)C3(C(C1C(C2(C(=CC1)CC(O)CC2)C)CC3)CC4)C)C"  
LZZ  InChI             InChI                 1.03   "InChI=1S/C21H32O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h4,15-18,23-24H,5-12H2,1-3H3/t15-,16+,17-,18-,19-,20-,21-/m0/s1"  
LZZ  InChIKey          InChI                 1.03   JERGUCIJOXJXHF-TVWVXWENSA-N  
LZZ  SMILES_CANONICAL  CACTVS                3.385  "CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C"  
LZZ  SMILES            CACTVS                3.385  "CC(=O)[C]1(O)CC[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C"  
LZZ  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.6  "CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O"  
LZZ  SMILES            "OpenEye OEToolkits"  1.7.6  "CC(=O)C1(CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)O"  
#   #
loop_
_pdbx_chem_comp_identifier.comp_id
_pdbx_chem_comp_identifier.type
_pdbx_chem_comp_identifier.program
_pdbx_chem_comp_identifier.program_version
_pdbx_chem_comp_identifier.identifier
LZZ  "SYSTEMATIC NAME"  ACDLabs               12.01  "(3alpha,8alpha)-3,17-dihydroxypregn-5-en-20-one"  
LZZ  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.7.6  "1-[(3S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3,17-bis(oxidanyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
LZZ  "Create component"  2013-11-15  RCSB  
LZZ  "Initial release"   2014-10-22  RCSB  
LZZ  "Modify synonyms"   2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     LZZ
_pdbx_chem_comp_synonyms.name        17-Hydroxypregnenolone
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
